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38 #ifndef BASIS_FUNC_EXTENT_HEADER
39 #define BASIS_FUNC_EXTENT_HEADER
Treal template_blas_pow(Treal x, Treal y)
int compute_extent_for_all_basis_funcs_2el(const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real threshold, ergo_real maxAbsDensMatElement)
Definition: basis_func_extent.cc:125
int noOfSimplePrimitives
Definition: basisinfo.h:93
Treal template_blas_sqrt(Treal x)
Definition: fermi_contact.cc:47
Functionality for computing a single 2-electron integral, for two given primitive Gaussian distributi...
int setFromMoleculeFile(const char *fileName, int netCharge, char **basissetFile)
Loads molecule from a given file name, assuming given net charge.
Definition: molecule.cc:409
A representation of Vector or point in cartesian space.
Definition: molecule.h:60
Definition of the main floating-point datatype used; the ergo_real type.
int noOfBasisFuncs
Definition: basisinfo.h:120
Constants for the number pi and some related numbers like sqrt(pi).
const ergo_real * basisFuncValues
vector of basis function values at given point in space.
Definition: fermi_contact.cc:48
Definition: basisinfo.h:50
Code for determining extent of basis functions, for 2-electron integral evaluation.
Definition: exponent_list.h:56
Memory allocation/deallocation routines.
int ddf_load_density(const char *densityFileName, int noOfDensityMatrices, const IntegralInfo &integralInfo, BasisInfoStruct **basisInfo, ergo_real **densityMatrix)
Function opens fileName, fills in basisInfo (which has to be allocated and nullified),...
Definition: density_description_file.cc:1125
#define LOG_CAT_ERROR
Definition: output.h:47
ExponentList class for keeping track of a set of unique exponents in Gaussian functions,...
static ergo_real get_M(const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo)
Definition: basis_func_extent.cc:53
double ergo_real
Definition: realtype.h:69
Definition: basisinfo.h:71
ShellSpecStruct * shellList
Definition: basisinfo.h:119
ergo_real centerCoords[3]
Definition: basisinfo.h:76
ergo_real accumulate(const ergo_real &dij, int i, int j) const
Definition: fermi_contact.cc:51
General functionality related to computation of integrals involving Gaussian basis functions.
Definition: basisinfo.h:112
int getNoOfAtoms() const
Definition: molecule.h:114
Simple atom representation by its charge and cartesian coordinates.
Definition: molecule.h:51
int noOfExponents
Definition: exponent_list.h:58
ergo_real maxAbsCoeff
Definition: exponent_list.h:51
Treal template_blas_fabs(Treal x)
ergo_real exponent
Definition: exponent_list.h:50
void dft_get_orbs(int nvclen, ergo_real *gao, const ergo_real(*coor)[3], int nblcnt, int(*iblcks)[2], int nder, const BasisInfoStruct &bis)
Computes values of basis functions at specified points in space.
Definition: aos.cc:193
#define pi
Definition: pi.h:57
ergo_real dist(const Vector3D &b) const
compute distance between two points.
Definition: molecule.h:77
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
int noOfShells
Definition: basisinfo.h:118
int get_list_of_available_exponents(const BasisInfoStruct &basisInfo)
Definition: exponent_list.cc:43
DistributionSpecStruct * simplePrimitiveList
Definition: basisinfo.h:123
int simplePrimitiveIndex
Definition: basisinfo.h:94
int compute_extent_for_all_basis_funcs_2el(const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real threshold, ergo_real maxAbsDensMatElement)
Definition: basis_func_extent.cc:125
ergo_real v[3]
Definition: molecule.h:61
const Atom & getAtom(int i) const
Definition: molecule.h:113
static int compute_extent_for_all_basis_funcs_core(const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real threshold, ExponentList exponentList, ergo_real M, ergo_real maxAbsDensMatElement)
Definition: basis_func_extent.cc:79
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
Treal template_blas_log(Treal x)
Definition: basisinfo.h:85
FCAccumulator(const ergo_real *bfs)
Definition: fermi_contact.cc:50
Code for setting up basis functions starting from shells.
BasisFuncStruct * basisFuncList
Definition: basisinfo.h:121
#define LOG_AREA_INTEGRALS
Definition: output.h:60
Definition: integral_info.h:148
An interface file for writing and reading density matrices to/from a file, including basis set inform...
ergo_real charge
Definition: molecule.h:52
unique_exponent_struct list[MAX_NO_OF_UNIQUE_EXPONENTS]
Definition: exponent_list.h:59
ergo_real coeff
Coefficient A.
Definition: basisinfo.h:51
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
void ergo_free(void *p)
Definition: memorymanag.cc:68
ergo_real coords[3]
Definition: molecule.h:53
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
ergo_real exponent
exponent alfa
Definition: basisinfo.h:52
ergo_real do_2e_integral_using_symb_info(const JK::ExchWeights &CAM_params, const DistributionSpecStruct *psi1, const DistributionSpecStruct *psi2, const IntegralInfo &integralInfo)
Definition: integrals_2el_single.cc:125
Functionality for writing output messages to a text file.